tert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate

C27H32ClF2NO3 — CID 118353601

IUPACtert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
SMILESC[C@@H]1CC[C@@H](Oc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CN1Cc1cccc(F)c1Cl
InChIInChI=1S/C27H32ClF2NO3/c1-16-8-11-19(15-31(16)14-18-6-5-7-22(29)25(18)28)33-24-13-23(30)21(12-20(24)17-9-10-17)26(32)34-27(2,3)4/h5-7,12-13,16-17,19H,8-11,14-15H2,1-4H3/t16-,19-/m1/s1
InChIKeyCEKRAFCUVCFGAR-VQIMIIECSA-N
MW492.01 g/mol
LogP6.88
Rot. Bonds6

About tert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate

tert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate (PubChem CID 118353601) has the molecular formula C27H32ClF2NO3 and a molecular weight of 492.01 g/mol. Its IUPAC name is tert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
PubChem CID118353601
Molecular FormulaC27H32ClF2NO3
Molecular Weight492.01 g/mol
Exact Mass491.20
IUPAC Nametert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
SMILESC[C@@H]1CC[C@@H](Oc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CN1Cc1cccc(F)c1Cl
InChIInChI=1S/C27H32ClF2NO3/c1-16-8-11-19(15-31(16)14-18-6-5-7-22(29)25(18)28)33-24-13-23(30)21(12-20(24)17-9-10-17)26(32)34-27(2,3)4/h5-7,12-13,16-17,19H,8-11,14-15H2,1-4H3/t16-,19-/m1/s1
InChIKeyCEKRAFCUVCFGAR-VQIMIIECSA-N
XLogP6.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.01
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118120532
tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118120671
tert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate
CID 118353625
benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate
CID 118120376
tert-butyl 5-cyclopropyl-4-[(Z)-[(6R)-1-[(3,5-dichlorophenyl)methyl]-6-methylpiperidin-3-ylidene]methoxy]-2-fluorobenzoate
CID 144850441
tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
CID 118110666
tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 86703779
benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate
CID 118120704
tert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate
CID 118110489
4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118110819
tert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
CID 118120583
tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate
CID 86703732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate (CID 118353601) is tert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate is C[C@@H]1CC[C@@H](Oc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CN1Cc1cccc(F)c1Cl.
What is the InChIKey of tert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate?
The InChIKey is CEKRAFCUVCFGAR-VQIMIIECSA-N. The full InChI is InChI=1S/C27H32ClF2NO3/c1-16-8-11-19(15-31(16)14-18-6-5-7-22(29)25(18)28)33-24-13-23(30)21(12-20(24)17-9-10-17)26(32)34-27(2,3)4/h5-7,12-13,16-17,19H,8-11,14-15H2,1-4H3/t16-,19-/m1/s1.
What are the key properties of tert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate?
tert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate has a molecular weight of 492.01 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate is sourced from PubChem (CID 118353601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).